CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-342.111393
Energy at 298.15K
HF Energy	-342.111393
Nuclear repulsion energy	246.757436

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	2953	63.41
2	A₁	1975	1893	644.37
3	A₁	1566	1501	1.38
4	A₁	1413	1355	0.98
5	A₁	1240	1189	246.95
6	A₁	970	930	9.60
7	A₁	856	821	33.80
8	A₁	734	704	0.96
9	A₂	3106	2977	0.00
10	A₂	1269	1216	0.00
11	A₂	1180	1131	0.00
12	A₂	178i	170i	0.00
13	B₁	3130	3000	55.82
14	B₁	1288	1235	1.41
15	B₁	868	832	0.68
16	B₁	775	743	23.60
17	B₁	141	135	1.77
18	B₂	3072	2945	31.73
19	B₂	1552	1488	5.41
20	B₂	1423	1364	16.35
21	B₂	1225	1174	3.05
22	B₂	1063	1019	331.50
23	B₂	763	732	2.31
24	B₂	518	497	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16514.8 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 15829.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G*

A	B	C
0.26506	0.12973	0.09005

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
O2	0.000	0.000	2.039
O3	0.000	1.124	0.058
O4	0.000	-1.124	0.058
C5	0.000	0.772	-1.279
C6	0.000	-0.772	-1.279
H7	-0.887	1.187	-1.764
H8	0.887	1.187	-1.764
H9	0.887	-1.187	-1.764
H10	-0.887	-1.187	-1.764

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1779	1.3821	1.3821	2.2752	2.2752	3.0149	3.0149	3.0149	3.0149
O2	1.1779		2.2785	2.2785	3.4068	3.4068	4.0819	4.0819	4.0819	4.0819
O3	1.3821	2.2785		2.2487	1.3821	2.3199	2.0272	2.0272	3.0740	3.0740
O4	1.3821	2.2785	2.2487		2.3199	1.3821	3.0740	3.0740	2.0272	2.0272
C5	2.2752	3.4068	1.3821	2.3199		1.5438	1.0933	1.0933	2.2049	2.2049
C6	2.2752	3.4068	2.3199	1.3821	1.5438		2.2049	2.2049	1.0933	1.0933
H7	3.0149	4.0819	2.0272	3.0740	1.0933	2.2049		1.7747	2.9646	2.3747
H8	3.0149	4.0819	2.0272	3.0740	1.0933	2.2049	1.7747		2.3747	2.9646
H9	3.0149	4.0819	3.0740	2.0272	2.2049	1.0933	2.9646	2.3747		1.7747
H10	3.0149	4.0819	3.0740	2.0272	2.2049	1.0933	2.3747	2.9646	1.7747

picture of Ethylene carbonate state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	110.790	C1	O4	C6	110.790
O2	C1	O3	125.562	O2	C1	O4	125.562
O3	C1	O4	108.876	O3	C5	C6	104.773
O3	C5	H7	109.399	O3	C5	H8	109.399
O4	C6	C5	104.773	O4	C6	H9	109.399
O4	C6	H10	109.399	C5	C6	H9	112.332
C5	C6	H10	112.332	C6	C5	H7	112.332
C6	C5	H8	112.332	H7	C5	H8	108.511
H9	C6	H10	108.511

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.514
2	O	-0.313
3	O	-0.290
4	O	-0.290
5	C	-0.282
6	C	-0.282
7	H	0.236
8	H	0.236
9	H	0.236
10	H	0.236

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-4.859	4.859
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.894	0.000	0.000
y	0.000	-36.289	0.000
z	0.000	0.000	-35.613

Traceless
	x	y	z
x	4.057	0.000	0.000
y	0.000	-2.535	0.000
z	0.000	0.000	-1.522

Polar
3z²-r²	-3.045
x²-y²	4.395
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.248	0.000	0.000
y	0.000	5.162	0.000
z	0.000	0.000	7.286

<r²> (average value of r²) Å²

<r²>	127.624
(<r²>)^1/2	11.297

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-342.112159
Energy at 298.15K	-342.118579
HF Energy	-342.112159
Nuclear repulsion energy	247.331210

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3006	22.02
2	A	3055	2928	32.20
3	A	1978	1896	627.30
4	A	1552	1487	1.76
5	A	1418	1359	6.68
6	A	1274	1221	21.55
7	A	1236	1184	182.27
8	A	1167	1118	33.67
9	A	971	931	3.66
10	A	852	817	37.37
11	A	732	702	1.21
12	A	137	131	0.57
13	B	3147	3016	33.82
14	B	3061	2934	57.87
15	B	1543	1479	7.19
16	B	1416	1357	14.48
17	B	1292	1238	5.01
18	B	1200	1151	3.97
19	B	1057	1014	303.67
20	B	909	872	10.75
21	B	784	751	24.91
22	B	695	666	1.08
23	B	518	497	0.08
24	B	149	143	1.62

Unscaled Zero Point Vibrational Energy (zpe) 16638.7 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 15948.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G*

A	B	C
0.26658	0.13020	0.09130

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.856
O2	0.000	0.000	2.034
O3	0.000	1.125	0.047
O4	0.000	-1.125	0.047
C5	0.194	0.740	-1.269
C6	-0.194	-0.740	-1.269
H7	-0.433	1.349	-1.922
H8	1.245	0.887	-1.545
H9	0.433	-1.349	-1.922
H10	-1.245	-0.887	-1.545

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1776	1.3853	1.3853	2.2591	2.2591	3.1190	2.8464	3.1190	2.8464
O2	1.1776		2.2829	2.2829	3.3907	3.3907	4.2023	3.8915	4.2023	3.8915
O3	1.3853	2.2829		2.2490	1.3853	2.2905	2.0291	2.0350	3.1912	2.8512
O4	1.3853	2.2829	2.2490		2.2905	1.3853	3.1912	2.8512	2.0291	2.0350
C5	2.2591	3.3907	1.3853	2.2905		1.5294	1.0908	1.0963	2.2011	2.1888
C6	2.2591	3.3907	2.2905	1.3853	1.5294		2.2011	2.1888	1.0908	1.0963
H7	3.1190	4.2023	2.0291	3.1912	1.0908	2.2011		1.7803	2.8328	2.4081
H8	2.8464	3.8915	2.0350	2.8512	1.0963	2.1888	1.7803		2.4081	3.0565
H9	3.1190	4.2023	3.1912	2.0291	2.2011	1.0908	2.8328	2.4081		1.7803
H10	2.8464	3.8915	2.8512	2.0350	2.1888	1.0963	2.4081	3.0565	1.7803

picture of Ethylene carbonate state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	109.244	C1	O4	C6	109.244
O2	C1	O3	125.736	O2	C1	O4	125.736
O3	C1	O4	108.528	O3	C5	C6	103.486
O3	C5	H7	109.484	O3	C5	H8	109.624
O4	C6	C5	103.486	O4	C6	H9	109.484
O4	C6	H10	109.624	C5	C6	H9	113.233
C5	C6	H10	111.883	C6	C5	H7	113.233
C6	C5	H8	111.883	H7	C5	H8	108.974
H9	C6	H10	108.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.516
2	O	-0.309
3	O	-0.290
4	O	-0.290
5	C	-0.284
6	C	-0.284
7	H	0.238
8	H	0.233
9	H	0.238
10	H	0.233

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-4.801	4.801
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.990	0.170	0.000
y	0.170	-36.286	0.000
z	0.000	0.000	-35.421

Traceless
	x	y	z
x	3.863	0.170	0.000
y	0.170	-2.580	0.000
z	0.000	0.000	-1.283

Polar
3z²-r²	-2.566
x²-y²	4.295
xy	0.170
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.350	0.155	0.000
y	0.155	5.116	0.000
z	0.000	0.000	7.249

<r²> (average value of r²) Å²

<r²>	126.554
(<r²>)^1/2	11.250

All results from a given calculation for C₂H₄CO₃ (Ethylene carbonate)

using model chemistry: PBE1PBE/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H4CO3 (Ethylene carbonate)

using model chemistry: PBE1PBE/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₂H₄CO₃ (Ethylene carbonate)